MolNFT v1 · #125747 · protein
Crystal structure of mycobacterium tuberculosis CYP126A1 in complex with ketoconazole
5LI8 · Putative cytochrome P450 126: “Crystal structure of mycobacterium tuberculosis CYP126A1 in complex with ketoconazole”. X-ray diffraction, 2 ligands (HEM, KKK), 3 pockets (best druggability 0.84). MolNFT v1 #125747 on GenesisL1: 3D…
- PDB
- 5LI8
- Type
- protein
- Length
- 390 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative cytochrome P450 126
- EC
- 1.14.-.-
- UniProt
- P9WPN8
- Ligands
- HEM, KKK
- Pockets
- 3 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative cytochrome P450 126 (EC 1.14.-.-) | protein | 390 | 49% helix, 11% strand | P9WPN8 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · chains A
- KKK · 1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1001 | 0.84 | 0.85 | 79 | HEM, KKK |
| 2 | 73 | 0.51 | 0.85 | 23 | empty |
| 3 | 51 | 0.24 | 0.72 | 15 | empty |
Compared structures
- 5LI8 · Crystal structure of Mycobacterium tuberculosis CYP126A1 in complex with ketoconazole · the same entry in another collection · chain A against A, TM-score 1.00
- P9WPN8 · AlphaFold monomer V2.0 prediction for putative cytochrome P450 126 (P9WPN8) · a predicted model of the same protein · chain A against A, TM-score 0.95
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P9WPN8
- Elsewhere: RCSB PDB 5LI8 · PDBe 5LI8 · UniProt P9WPN8
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